CID 244084

4,7-dioxooctanoic acid

Structural Information

Molecular Formula
C8H12O4
SMILES
CC(=O)CCC(=O)CCC(=O)O
InChI
InChI=1S/C8H12O4/c1-6(9)2-3-7(10)4-5-8(11)12/h2-5H2,1H3,(H,11,12)
InChIKey
PTSAPRTVUVUNGB-UHFFFAOYSA-N
Compound name
4,7-dioxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

172.07356 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 136.2
[M+Na]+ 195.06278 142.4
[M-H]- 171.06628 135.0
[M+NH4]+ 190.10738 155.6
[M+K]+ 211.03672 142.2
[M+H-H2O]+ 155.07082 131.6
[M+HCOO]- 217.07176 156.5
[M+CH3COO]- 231.08741 178.4
[M+Na-2H]- 193.04823 138.1
[M]+ 172.07301 138.2
[M]- 172.07411 138.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.